Bad Calculated Bond Lengths
List of molecules with calculated bond lengths that differ by more than
0.050 Å
from experimental bond lengths.
Calculated at ROHF/cc-pVDZ
| Species |
Name |
Bond type |
Bond Length (Å) |
| Experimental |
Calculated |
Difference |
| AlO |
Aluminum monoxide |
rAlO |
1.618 |
1.738 |
0.120 |
| BrO |
Bromine monoxide |
rOBr |
1.718 |
1.795 |
0.077 |
| B2 |
Boron diatomic |
rBB |
1.590 |
1.515 |
-0.075 |
| AlN |
Aluminum nitride |
rNAl |
1.786 |
1.853 |
0.066 |
| NCl |
nitrogen monochloride |
rNCl |
1.611 |
1.677 |
0.066 |
| ClS2 |
Sulfur chloride |
rSS |
1.906 |
1.966 |
0.060 |
| NF2 |
Difluoroamino radical |
rNF |
1.370 |
1.311 |
-0.059 |
| C2 |
Carbon diatomic |
rCC |
1.243 |
1.297 |
0.054 |
| O2 |
Oxygen diatomic |
rOO |
1.208 |
1.154 |
-0.053 |
| SiCl |
Clorosilylidyne |
rSiCl |
2.061 |
2.114 |
0.052 |
10 molecules.
